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Theoretica chimica acta

, Volume 45, Issue 3, pp 235–237 | Cite as

Correlation of the position of the bond functions in H-X with electronegativity

  • T. D. Metzgar
  • T. Vladimiroff
Short Communication

Abstract

S type Gaussian bond functions are optimized for HF, H2O, NH3, and CH4. The optimization is carried out with respect to the exponent and position in the H-X bond. The position is found to correlate well with the electronegativity of Pauling and Allred-Rochow.

Key words

Bond functions, optimized ∼, for HF, H2O, NH3, CH4 

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References

  1. 1.
    Vladimiroff, T.: J. Phys. Chem.77, 1983 (1973)CrossRefGoogle Scholar
  2. 2.
    Vladimiroff, T.: Chem. Phys. Letters24, 340 (1974)CrossRefGoogle Scholar
  3. 3.
    Vladimiroff, T.: Intern. J. Quantum Chem.4, 89 (1970)CrossRefGoogle Scholar
  4. 4.
    Csizmadia, I. G., Harrison, M. C., Moskowitz, J. W., Sutcliffe, B. T.: Theoret. Chim. Acta (Berl.)6, 191 (1966)CrossRefGoogle Scholar
  5. 5.
    Huzinaga, S.: J. Chem. Phys.42, 1293 (1965)CrossRefGoogle Scholar
  6. 6.
    Dunning, Jr., T. H.: J. Chem. Phys.53, 2823 (1970CrossRefGoogle Scholar
  7. 7.
    Dunning, Jr., T. H.: J. Chem. Phys.55, 3958 (1971)CrossRefGoogle Scholar
  8. 8.
    Meyer, W., Pulay, P.: J. Chem. Phys.56, 2109 (1972)CrossRefGoogle Scholar
  9. 9.
    Pauling, L.: J. Am. Chem. Soc.54, 3570 (1932); Actual values used were from: Cotton, F. A., Wilkinson, G.:Advanced inorganic chemistry, p. 92. New York, N.Y.: Interscience PublishersCrossRefGoogle Scholar
  10. 10.
    Allred, A. L., Rochow, E. G.: J. Inorg. Nuclear Chem.5, 264 (1958)CrossRefGoogle Scholar
  11. 11.
    Mulliken, R. S.: J. Chem. Phys.2, 782 (1934)CrossRefGoogle Scholar
  12. 12.
    Pauling, L.: The nature of the chemical bond, p. 88. Ithaca, New York: Cornell University Press 1960Google Scholar

Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • T. D. Metzgar
    • 1
  • T. Vladimiroff
    • 1
  1. 1.Propellants DivisionFeltman Research Laboratory, Picatinny ArsenalDoverUSA

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